Tofacitinib citrate

CAS Registry Number®

540737-29-9
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CAS Name

Tofacitinib citrate

Molecular Formula

C16H20N6O.C6H8O7

Cite this Page

Tofacitinib citrate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=540737-29-9 (retrieved 2024-05-28) (CAS RN: 540737-29-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    201 °C (decomp)

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C16H20N6O.C6H8O7/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,13+;/m1./s1

InChIKey

InChIKey=SYIKUFDOYJFGBQ-YLAFAASESA-N

SMILES

N(C)(C1=C2C(NC=C2)=NC=N1)[C@H]3CN(C(CC#N)=O)CC[C@H]3C.C(CC(O)=O)(CC(O)=O)(C(O)=O)O

Canonical SMILES

N#CCC(=O)N1CCC(C)C(N(C=2N=CN=C3NC=CC32)C)C1.O=C(O)CC(O)(C(=O)O)CC(=O)O

Other Names for this Substance

  • 1-Piperidinepropanenitrile, 4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-, (3R,4R)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
  • 3-Piperidinamine, 1-(cyanoacetyl)-4-methyl-N-methyl-N-1H-pyrrolo[2,3-d]pyrimidin-4-yl-, (3R,4R)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
  • Tasocitinib citrate
  • CP 690500-10
  • Tofacitinib citrate

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